Orca 5.0.4 RELEASE 1 2 3 4 5 15s8p3d2f1g 24s20p10d4f1g 15s8p3d2f1g 15s8p3d2f1g 7s3p2d1f 7s4p3d2f1g 11s7p4d4f1g 7s4p3d2f1g 7s4p3d2f1g 4s3p2d1f 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 N Se F N C C C C C C H H H H H H H H 1 2 3 1 4 4 4 4 4 4 5 5 5 5 5 5 5 5 198.03600319999993 AuxInfo=1/0/N:8,7,9,6,10,5,3,1,4,2/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,10.3/rA:18nNSe3FNC3C3C3C3C3C3HHHHHHHH/rB:s1;s2;s2;s4;s5;s6;s7;s8;s5s9;s1;s1;s4;s6;s7;s8;s9;s10;/rC:1.4876,1.1065,-.5796;1.6055,-.4875,.1007;1.3926,-.1742,1.7854;.0398,-1.0883,-.3735;-1.1403,-.2711,-.3465;-1.8441,-.0859,.838;-2.9896,.6933,.8228;-3.4151,1.2862,-.3585;-2.7033,1.0973,-1.5345;-1.5591,.3139,-1.5358;.6035,1.6081,-.5143;2.3124,1.6924,-.5063;-.0658,-2.0959,-.2971;-1.5152,-.5556,1.7559;-3.5514,.8352,1.7354;-4.3099,1.8935,-.3626;-3.0422,1.5518,-2.455;-1.0066,.1422,-2.4504; Method DFT(GTOs) Exchange B88 XAlpha 0.666667 XBeta 0.004200 Correlation LYP LDAOpt VWN-5 PostSCFGGA off Hybrid DFT is turned on ScalHFX 0.690000 ScalDFX 0.310000 ScalDFC 0.540000 ScalLDAC 0.540000 Perturbative correction 1.000000 Density functional embedding theory OFF NL short-range parameter 12.000000 RI-approximation to the Coulomb term is turned on functions 587 RIJ-COSX (HFX calculated with COS-X)) on IntName C6FH8N2Se_sp_orca HFTyp RHF Charge 1 Mult 1 NEL 100 Dim 842 ENuc 850.3463555821 Eh CNVDIIS on DIISMaxIt 12 DIISStart 0.200000 DIISMaxEq 5 DIISBfac 1.050 DIISMaxC 10.000 CNVTRAH auto Auto Start mean grad. ratio tolernc. 1.125000 Auto Start start iteration 20 Auto Start num. interpolation iter. 10 iterations 16 iterations Maxiter - #DIIS iter Number of Davidson start vectors 2 Converg. threshold I (grad. norm) 1.000e-05 Converg. threshold II (energy diff.) 1.000e-08 Micro threshold 0.100 Minimum threshold for Micro iter. 0.010 NR start threshold (gradient norm) 0.001 Initial trust radius 0.400 Minimum AH scaling param. (alpha) 1.000 Maximum AH scaling param. (alpha) 1000.000 Orbital update algorithm Taylor David. guess on Maximum white noise 0.010 Quad. conv. algorithm NR CNVSOSCF on SOSCFMaxIt 150 SOSCFStart 0.003300 CNVShift on LevelShift 0.2500 ShiftErr 0.0010 CNVZerner off CNVDamp on DampFac 0.7000 DampMax 0.9800 DampMin 0.0000 DampErr 0.1000 CNVRico off MaxIter 250 SCFMode Direct Integral package SHARK and LIBINT hybrid scheme DirectResetFreq 20 Thresh 2.500e-11 Eh TCut 2.500e-12 Eh ConvCheckMode Total+1el-Energy ConvForced 0 TolE 1.000e-08 Eh 1-El. energy change 1.000e-05 Eh TolG 1.000e-05 TolX 1.000e-05 TolErr 5.000e-07 Smallest eigenvalue 6.084e-06 Time for diagonalization 0.188 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.143 sec Total time needed 0.334 sec 7 34 9 7 6 6 6 6 6 6 1 1 1 1 1 1 1 1 198.03600319999993 AuxInfo=1/0/N:8,7,9,6,10,5,3,1,4,2/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,10.3/rA:18nNSe3FNC3C3C3C3C3C3HHHHHHHH/rB:s1;s2;s2;s4;s5;s6;s7;s8;s5s9;s1;s1;s4;s6;s7;s8;s9;s10;/rC:1.4877,1.1065,-.5796;1.6055,-.4875,.1007;1.3926,-.1742,1.7854;.0398,-1.0883,-.3735;-1.1403,-.2711,-.3465;-1.8441,-.0859,.838;-2.9896,.6933,.8228;-3.4151,1.2862,-.3585;-2.7033,1.0973,-1.5345;-1.5591,.3139,-1.5358;.6035,1.6081,-.5143;2.3124,1.6924,-.5063;-.0658,-2.0959,-.2971;-1.5152,-.5556,1.7559;-3.5514,.8352,1.7354;-4.3099,1.8935,-.3626;-3.0422,1.5518,-2.455;-1.0066,.1422,-2.4504; 1 1 SP DSD-BLYP D3BJ def2-QZVPP def2-QZVPP/C def2/J TightSCF output xyzfile=True scf maxiter 250 output Print[P_Hirshfeld] = 1 maxcore 4800 %pal nprocs 8 198.03600319999993 AuxInfo=1/0/N:8,7,9,6,10,5,3,1,4,2/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,10.3/rA:18nNSe3FNC3C3C3C3C3C3HHHHHHHH/rB:s1;s2;s2;s4;s5;s6;s7;s8;s5s9;s1;s1;s4;s6;s7;s8;s9;s10;/rC:1.4876,1.1065,-.5796;1.6055,-.4875,.1007;1.3926,-.1742,1.7854;.0398,-1.0883,-.3735;-1.1403,-.2711,-.3465;-1.8441,-.0859,.838;-2.9896,.6933,.8228;-3.4151,1.2862,-.3585;-2.7033,1.0973,-1.5345;-1.5591,.3139,-1.5358;.6035,1.6081,-.5143;2.3124,1.6924,-.5063;-.0658,-2.0959,-.2971;-1.5152,-.5556,1.7559;-3.5514,.8352,1.7354;-4.3099,1.8935,-.3626;-3.0422,1.5518,-2.455;-1.0066,.1422,-2.4504; -2842.18560755 850.34635558 -3692.53196314 -5617.01549673 1924.48353360 -5681.57499168 2839.38938413 2.00098480 50.000034039609 50.000034039609 100.000068079219 -44.290887375782 -2.125219647687 -46.416107023469 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 337 338 339 340 341 342 343 344 345 346 347 348 349 350 351 352 353 354 355 356 357 358 359 360 361 362 363 364 365 366 367 368 369 370 371 372 373 374 375 376 377 378 379 380 381 382 383 384 385 386 387 388 389 390 391 392 393 394 395 396 397 398 399 400 401 402 403 404 405 406 407 408 409 410 411 412 413 414 415 416 417 418 419 420 421 422 423 424 425 426 427 428 429 430 431 432 433 434 435 436 437 438 439 440 441 442 443 444 445 446 447 448 449 450 451 452 453 454 455 456 457 458 459 460 461 462 463 464 465 466 467 468 469 470 471 472 473 474 475 476 477 478 479 480 481 482 483 484 485 486 487 488 489 490 491 492 493 494 495 496 497 498 499 500 501 502 503 504 505 506 507 508 509 510 511 512 513 514 515 516 517 518 519 520 521 522 523 524 525 526 527 528 529 530 531 532 533 534 535 536 537 538 539 540 541 542 543 544 545 546 547 548 549 550 551 552 553 554 555 556 557 558 559 560 561 562 563 564 565 566 567 568 569 570 571 572 573 574 575 576 577 578 579 580 581 582 583 584 585 586 587 588 589 590 591 592 593 594 595 596 597 598 599 600 601 602 603 604 605 606 607 608 609 610 611 612 613 614 615 616 617 618 619 620 621 622 623 624 625 626 627 628 629 630 631 632 633 634 635 636 637 638 639 640 641 642 643 644 645 646 647 648 649 650 651 652 653 654 655 656 657 658 659 660 661 662 663 664 665 666 667 668 669 670 671 672 673 674 675 676 677 678 679 680 681 682 683 684 685 686 687 688 689 690 691 692 693 694 695 696 697 698 699 700 701 702 703 704 705 706 707 708 709 710 711 712 713 714 715 716 717 718 719 720 721 722 723 724 725 726 727 728 729 730 731 732 733 734 735 736 737 738 739 740 741 742 743 744 745 746 747 748 749 750 751 752 753 754 755 756 757 758 759 760 761 762 763 764 765 766 767 768 769 770 771 772 773 774 775 776 777 778 779 780 781 782 783 784 785 786 787 788 789 790 791 792 793 794 795 796 797 798 799 800 801 802 803 804 805 806 807 808 809 810 811 812 813 814 815 816 817 818 819 820 821 822 823 824 825 826 827 828 829 830 831 832 833 834 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0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -12477.3567 -1632.5623 -1463.1902 -1463.1467 -1463.1285 -703.8999 -416.9611 -416.8728 -300.1510 -298.8355 -298.8262 -298.5336 -298.5154 -298.4911 -240.3910 -180.9071 -180.8305 -180.7291 -75.6858 -75.6399 -75.4944 -75.4335 -75.3780 -44.3914 -36.7688 -34.7695 -32.2729 -29.3515 -29.0017 -27.6667 -24.5587 -24.4144 -23.4427 -22.7251 -22.1611 -21.7111 -21.1535 -20.5395 -20.1620 -19.7010 -18.7906 -18.3479 -17.6568 -16.7544 -16.4797 -16.3268 -16.1990 -15.3211 -12.5537 -12.4222 -3.8562 -3.8436 -2.5965 -2.2959 -2.0932 -1.3364 -1.0162 -0.8870 -0.4991 -0.3501 0.0527 0.4997 0.9787 1.0538 1.1765 1.7587 1.8769 2.2436 2.2664 2.3949 2.5199 2.7744 2.8390 3.0324 3.3703 3.4899 3.6141 3.8641 4.0803 4.6198 4.9751 5.3995 5.4759 5.6487 5.7914 6.0020 6.3027 6.4025 6.5565 6.5868 6.8235 6.8680 6.9700 7.2899 7.4802 7.7446 7.8555 8.1285 8.2254 8.5732 8.6503 8.8479 9.5568 9.5952 10.0755 10.2551 10.5744 10.7411 10.8325 11.1241 11.2617 11.5565 11.9976 12.1128 12.3081 12.4775 12.8659 13.1298 13.3270 13.5819 14.1282 14.1948 14.6820 14.8550 15.1593 15.4836 15.6693 16.0035 16.4547 16.5986 17.0133 17.1109 17.6585 18.0595 18.4360 18.5539 18.8955 19.0281 19.2747 19.5421 19.6921 20.0832 20.1878 20.4300 20.5925 20.6572 20.8858 21.1174 21.2581 21.5250 22.0080 22.3150 22.7875 23.0630 23.1743 23.3082 23.5816 23.6788 23.9480 24.0527 24.2062 24.3415 24.5610 24.6343 24.8709 24.9732 25.1735 25.5262 25.9452 26.3215 26.5599 26.7760 26.9006 27.0542 27.2555 27.6404 28.0092 28.1530 28.3064 28.4697 28.8021 28.9964 29.3245 29.7652 30.2592 30.2994 30.5439 30.6636 31.0348 31.1282 31.7341 31.9311 32.3457 32.6157 32.7404 33.2866 33.4798 33.5621 33.7866 34.1395 34.4101 34.6000 35.3039 35.8512 36.2319 36.4227 36.8146 37.1122 37.7670 37.9668 38.4970 38.9155 39.0434 39.6200 40.1521 40.3384 40.9375 41.0545 41.2898 41.7117 42.4542 42.5916 42.8832 43.0718 43.3177 44.1108 44.5871 45.2234 45.4972 45.8851 46.2118 46.5448 46.8995 47.2041 47.2462 47.5619 47.6143 47.8855 48.0135 48.6554 49.2236 49.3287 49.6486 49.7444 50.1165 50.3254 50.5682 50.5932 51.0421 51.4286 51.7336 52.1779 52.6188 52.9713 53.4485 53.5612 53.7628 54.0894 54.2131 54.4416 54.8385 55.2016 55.5486 55.7731 56.2998 56.3512 56.8076 57.0654 57.5213 57.6873 58.0444 58.5756 58.7281 59.0510 59.1162 59.3180 59.5855 59.9363 60.1787 60.4386 60.7052 60.9137 61.1644 61.5270 61.6634 62.0421 62.3213 62.4391 62.7282 62.9591 63.3129 63.7914 63.9598 64.2256 64.3177 64.3926 64.8958 65.0464 65.6249 65.8352 66.0076 66.4763 66.6482 66.8357 67.0106 67.2489 67.7485 67.9114 68.0094 68.2311 68.5463 69.0506 69.4502 69.5688 69.7723 69.9831 70.2529 70.4087 70.7829 70.9270 71.3227 71.3977 71.6847 71.9070 71.9947 72.2510 72.5546 72.8589 73.0371 73.4449 73.6598 73.7464 74.0804 74.1851 74.5484 75.1040 75.1648 75.3358 75.7228 75.9931 76.1828 76.3865 76.6575 77.0613 77.2989 77.5116 77.7231 77.8673 78.2321 78.4938 78.9085 79.1248 79.3744 79.9461 80.1800 80.8033 80.9532 81.3921 81.8056 82.1394 82.3397 82.9918 83.6500 83.9290 84.2959 84.7776 85.0437 85.2782 85.7651 86.2143 86.6651 86.9123 87.5162 88.2112 88.6516 88.9781 89.2974 90.2364 90.7627 91.3425 91.4569 92.1621 92.5781 92.6247 93.8867 93.9745 94.3165 94.6028 94.8752 95.3863 95.6225 95.8449 96.2376 96.3873 97.0704 97.2302 97.3983 98.2423 98.6035 99.1041 99.1580 99.8330 100.2625 100.5817 101.2760 101.5058 102.1716 102.6900 103.5212 104.4573 105.2339 105.7248 106.1567 106.5418 106.6784 106.9259 107.5643 108.6836 108.9200 109.2821 110.0607 110.6821 111.9061 112.5295 112.8977 113.3025 114.0094 114.2844 114.7210 115.3073 116.0588 116.2431 116.4410 117.0615 117.8393 118.8672 119.4150 120.4081 120.7131 121.0239 121.7238 122.1511 123.2465 124.1877 125.2104 125.8827 126.1305 126.2715 128.0988 128.3485 129.1417 130.2943 131.5283 131.7392 132.2422 134.1739 134.2152 134.7343 135.3620 135.7720 136.1836 136.6344 136.9084 137.5156 137.9004 138.3782 139.0228 139.7182 140.0863 140.7371 141.5657 141.6929 142.0251 142.0942 143.2188 144.1368 144.8149 144.9273 145.1583 145.7706 146.2313 146.4598 147.1550 147.8291 148.6381 148.8148 149.5686 149.8666 151.0000 151.8183 152.0417 152.3376 152.6376 152.7961 153.0983 153.9434 154.5561 155.2413 155.6224 156.2244 156.6067 156.8189 157.3703 157.6177 158.6426 158.9677 159.6341 159.7008 160.1114 160.2578 160.6537 161.0733 161.7113 162.3054 162.4379 162.7085 163.0685 163.1635 163.8719 164.4427 164.8051 165.3398 165.5931 165.8111 166.3486 166.6005 166.7318 167.0931 168.0223 168.1973 168.5968 168.8352 168.9383 169.2606 169.7371 169.8078 170.2340 171.1072 171.6091 171.9463 172.0490 172.4480 172.8371 172.9307 173.2295 173.5011 173.7972 174.1374 174.6650 174.8657 175.2479 175.5353 175.7282 176.2670 176.6158 177.2000 177.5445 178.1779 178.6953 178.8244 179.1194 179.1849 180.2311 180.5171 181.2971 181.4351 181.9438 182.1711 182.4972 183.1130 183.2265 183.6372 184.1129 184.2789 184.3763 184.9373 185.3777 185.8300 186.1513 186.3150 186.5904 186.7328 187.1136 187.6297 187.8648 188.6457 189.5907 191.1967 191.5470 191.7920 192.0608 192.2247 192.6826 192.9695 193.2738 193.5691 193.8979 194.4337 194.9758 195.7856 196.3564 197.0506 197.3765 197.5422 197.9435 198.6639 198.9034 199.5326 200.7212 201.1602 201.4165 202.1724 202.3635 202.3912 202.5857 202.8753 203.2066 203.9034 204.5151 205.1234 205.3686 205.7396 206.0157 206.3384 206.5936 207.0883 207.4609 207.5475 208.0066 208.5169 209.1833 209.6075 209.9648 210.7629 212.3338 212.6292 212.8280 213.3634 213.5383 213.7709 214.0683 214.6971 215.6327 215.9301 216.2958 216.4583 216.6810 216.7615 217.3233 217.8517 218.1269 218.4375 219.1269 219.3643 220.0817 221.0171 221.7092 222.4160 222.8761 223.3598 223.7500 223.8783 224.1330 224.3252 224.5394 225.0540 225.7098 225.8420 226.0225 226.4762 227.6728 228.2605 228.4004 228.5080 228.7343 229.0203 229.5144 229.8266 230.0608 230.2423 230.4538 230.8431 231.0575 231.4481 231.8547 232.0138 232.1877 232.7324 233.4467 233.6516 234.0600 234.4455 234.5894 235.0999 235.2712 236.4401 236.6872 237.0473 237.9187 238.4665 239.0186 239.4504 239.6649 239.7939 240.1943 240.5477 241.5575 241.7917 242.0482 242.5542 243.1744 244.3972 245.3080 246.5119 246.9464 247.0611 247.4891 247.9578 248.6169 250.2350 250.5360 250.9359 252.2659 252.6597 253.3125 255.2108 255.6771 256.8019 257.3712 258.9487 260.4674 261.6176 262.0954 263.0838 263.4024 264.2970 264.9477 265.7061 266.9449 267.5505 268.0092 268.3510 268.9661 269.0137 270.1167 271.1343 271.7326 272.2761 272.5132 272.8661 276.0748 276.2265 277.7559 278.9457 279.1923 280.2319 280.9516 284.1833 284.8783 285.8784 287.0689 289.2955 289.4410 292.5582 296.9144 298.1924 299.1351 300.1988 301.8100 305.5658 306.8855 311.4628 314.1173 314.1618 314.5299 314.5551 314.5726 314.9583 315.5526 316.9527 317.0819 317.8476 318.8160 320.5981 321.8240 323.1296 323.5873 324.4574 326.4675 333.7752 347.4387 351.6061 356.0305 364.1351 366.8751 373.8289 378.0655 395.8853 402.5271 402.6440 404.4402 404.9351 408.2116 410.2049 410.3662 411.2256 413.8468 432.7071 438.0847 439.3956 446.8496 447.4333 457.2599 696.2856 772.0265 787.2864 789.1519 799.2215 802.5008 811.2904 844.6611 846.2466 846.3681 846.9209 849.7307 850.7294 854.1053 1047.9764 1048.8767 1492.0431 2243.2710 4035.3433 4050.1764 4051.7250 4060.8215 4064.1131 4073.6019 5409.2506 5410.1278 7627.3417 7806.7286 43721.3515 1.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 N Se F N C C C C C C H H H H H H H H -0.431434 1.193880 -0.377523 -0.430820 0.172775 -0.109584 -0.072157 -0.095296 -0.076895 -0.106822 0.246428 0.220171 0.227648 0.125993 0.125920 0.126356 0.130893 0.130466 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 N Se F N C C C C C C H H H H H H H H 0.424120 0.970896 -0.068178 0.299058 -0.288613 0.077120 0.099797 0.107245 0.093943 0.074505 -0.186700 -0.192708 -0.183642 -0.048129 -0.044184 -0.042331 -0.045140 -0.047057 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 N Se F N C C C C C C H H H H H H H H 7.4314 32.8061 9.3775 7.4308 5.8272 6.1096 6.0722 6.0953 6.0769 6.1068 0.7536 0.7798 0.7724 0.8740 0.8741 0.8736 0.8691 0.8695 7.0000 34.0000 9.0000 7.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 -0.4314 1.1939 -0.3775 -0.4308 0.1728 -0.1096 -0.0722 -0.0953 -0.0769 -0.1068 0.2464 0.2202 0.2276 0.1260 0.1259 0.1264 0.1309 0.1305 3.1367 3.5187 0.9319 3.0269 3.5197 3.7986 3.8154 3.8508 3.8093 3.7636 1.0045 1.0086 0.9962 0.9848 0.9795 0.9819 0.9790 0.9882 3.1367 3.5187 0.9319 3.0269 3.5197 3.7986 3.8154 3.8508 3.8093 3.7636 1.0045 1.0086 0.9962 0.9848 0.9795 0.9819 0.9790 0.9882 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 1.2300 0.9222 0.9502 0.8616 1.2752 0.7886 0.9390 1.3340 1.2975 1.3703 0.9642 1.3576 0.9680 1.3622 0.9719 1.3669 0.9700 0.9689 0 1 0 10 0 11 1 2 1 3 3 4 3 12 4 5 4 9 5 6 5 13 6 7 6 14 7 8 7 15 8 9 8 16 9 17 -2843.301271653 -0.015029123 -2843.316300775628 -27.71994 28.37145 0.65151 9.93486 -9.78413 0.15073 -5.59800 4.98998 -0.60802 0.90381 2.29730